2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

C33H34N4O4 — CID 42647080

IUPAC2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESCc1ccc(COc2ccc3cc(CN4CCN(CC(=O)Nc5ccc6c(c5)OCC(=O)N6)CC4)ccc3c2)cc1
InChIInChI=1S/C33H34N4O4/c1-23-2-4-24(5-3-23)21-40-29-10-8-26-16-25(6-7-27(26)17-29)19-36-12-14-37(15-13-36)20-32(38)34-28-9-11-30-31(18-28)41-22-33(39)35-30/h2-11,16-18H,12-15,19-22H2,1H3,(H,34,38)(H,35,39)
InChIKeySRQXDKCALARPRY-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.81
Rot. Bonds8

About 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (PubChem CID 42647080) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
PubChem CID42647080
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESCc1ccc(COc2ccc3cc(CN4CCN(CC(=O)Nc5ccc6c(c5)OCC(=O)N6)CC4)ccc3c2)cc1
InChIInChI=1S/C33H34N4O4/c1-23-2-4-24(5-3-23)21-40-29-10-8-26-16-25(6-7-27(26)17-29)19-36-12-14-37(15-13-36)20-32(38)34-28-9-11-30-31(18-28)41-22-33(39)35-30/h2-11,16-18H,12-15,19-22H2,1H3,(H,34,38)(H,35,39)
InChIKeySRQXDKCALARPRY-UHFFFAOYSA-N
XLogP4.81
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (CID 42647080) is 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is Cc1ccc(COc2ccc3cc(CN4CCN(CC(=O)Nc5ccc6c(c5)OCC(=O)N6)CC4)ccc3c2)cc1.
What is the InChIKey of 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is SRQXDKCALARPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-23-2-4-24(5-3-23)21-40-29-10-8-26-16-25(6-7-27(26)17-29)19-36-12-14-37(15-13-36)20-32(38)34-28-9-11-30-31(18-28)41-22-33(39)35-30/h2-11,16-18H,12-15,19-22H2,1H3,(H,34,38)(H,35,39).
What are the key properties of 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 550.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 42647080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).